Adding center of mass and centroid calculations to cartesian objects, as well as rmsd utility for comparison
Merge remote-tracking branch 'upstream/master'
Adding personal library of NCI databases from literature
Adding a simple demo and setting up demo folders
Setting up demo folders
Fixing .gitignore to ignore Q-Chem temporary file pathtable
Adding qcrun command for running an input file - currently timestamping everything
Update to qcrun function, added a couple of other databases
Adding Kabsch algorithm for comparing xyzs
Adding an example file and fixing bugs for Kabsch algorithm demo
Q-Chem is okay with underscores.  Should this be as well?
Q-Chem is okay with equal signs in the rem vector
Simple queue demonstration
Removing gibberish files
Forcing data for input files into a class to reduce clutter
Merge remote-tracking branch 'upstream/master'
Adding a function to fetch Cartesian list of atoms with ghost functions
Merge branch 'master' of https://github.com/mgoldey/pyQchem
Fixing addition redefinition and adding demo for dilating water dimer
Merging from upstream